(3R)-3-[[(2R)-2-[[3-[1-(2-chloro-3,4-dihydroxybenzoyl)piperidin-4-yl]imidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C33H35BClFN5O12P — CID 166142675

About (3R)-3-[[(2R)-2-[[3-[1-(2-chloro-3,4-dihydroxybenzoyl)piperidin-4-yl]imidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[(2R)-2-[[3-[1-(2-chloro-3,4-dihydroxybenzoyl)piperidin-4-yl]imidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 166142675) has the molecular formula C33H35BClFN5O12P and a molecular weight of 789.90 g/mol. Its IUPAC name is (3R)-3-[[(2R)-2-[[3-[1-(2-chloro-3,4-dihydroxybenzoyl)piperidin-4-yl]imidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[(2R)-2-[[3-[1-(2-chloro-3,4-dihydroxybenzoyl)piperidin-4-yl]imidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 166142675
• Molecular Formula: C33H35BClFN5O12P
• Molecular Weight: 789.90 g/mol
• Exact Mass: 789.18
• IUPAC Name: (3R)-3-[[(2R)-2-[[3-[1-(2-chloro-3,4-dihydroxybenzoyl)piperidin-4-yl]imidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: O=C(O)c1c(F)ccc2c1OB(O)[C@@H](NC(=O)[C@H](NC(=O)N1CCN(C3CCN(C(=O)c4ccc(O)c(O)c4Cl)CC3)C1)c1ccc(P(=O)(O)O)cc1)C2
• InChI: InChI=1S/C33H35BClFN5O12P/c35-26-21(6-8-23(42)28(26)43)31(45)39-11-9-19(10-12-39)40-13-14-41(16-40)33(48)38-27(17-1-4-20(5-2-17)54(50,51)52)30(44)37-24-15-18-3-7-22(36)25(32(46)47)29(18)53-34(24)49/h1-8,19,24,27,42-43,49H,9-16H2,(H,37,44)(H,38,48)(H,46,47)(H2,50,51,52)/t24-,27+/m0/s1
• InChIKey: AVFUPOWMQBHYBH-RPLLCQBOSA-N
• XLogP: 1.16
• TPSA: 249.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.90
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2R)-2-[[3-[1-(2-chloro-3,4-dihydroxybenzoyl)piperidin-4-yl]imidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[[(2R)-2-[[3-[1-(2-chloro-3,4-dihydroxybenzoyl)piperidin-4-yl]imidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 166142675) is (3R)-3-[[(2R)-2-[[3-[1-(2-chloro-3,4-dihydroxybenzoyl)piperidin-4-yl]imidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-3-[[(2R)-2-[[3-[1-(2-chloro-3,4-dihydroxybenzoyl)piperidin-4-yl]imidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-3-[[(2R)-2-[[3-[1-(2-chloro-3,4-dihydroxybenzoyl)piperidin-4-yl]imidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(O)c1c(F)ccc2c1OB(O)[C@@H](NC(=O)[C@H](NC(=O)N1CCN(C3CCN(C(=O)c4ccc(O)c(O)c4Cl)CC3)C1)c1ccc(P(=O)(O)O)cc1)C2.

What is the InChIKey of (3R)-3-[[(2R)-2-[[3-[1-(2-chloro-3,4-dihydroxybenzoyl)piperidin-4-yl]imidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is AVFUPOWMQBHYBH-RPLLCQBOSA-N. The full InChI is InChI=1S/C33H35BClFN5O12P/c35-26-21(6-8-23(42)28(26)43)31(45)39-11-9-19(10-12-39)40-13-14-41(16-40)33(48)38-27(17-1-4-20(5-2-17)54(50,51)52)30(44)37-24-15-18-3-7-22(36)25(32(46)47)29(18)53-34(24)49/h1-8,19,24,27,42-43,49H,9-16H2,(H,37,44)(H,38,48)(H,46,47)(H2,50,51,52)/t24-,27+/m0/s1.

What are the key properties of (3R)-3-[[(2R)-2-[[3-[1-(2-chloro-3,4-dihydroxybenzoyl)piperidin-4-yl]imidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-3-[[(2R)-2-[[3-[1-(2-chloro-3,4-dihydroxybenzoyl)piperidin-4-yl]imidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 789.90 g/mol, XLogP of 1.16, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(2R)-2-[[3-[1-(2-chloro-3,4-dihydroxybenzoyl)piperidin-4-yl]imidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 166142675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).